Faraday Discussion 144: Multiscale Modelling of Soft Matter

Topics: Physical Chemistry, Molecular Modeling, Keywords: see below

Date: /20/21/22/ July 2009, Groningen, The Netherlands, Europe

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Molecular modelling of single molecules has become a standard element in the armoury of a chemist, helping to understand many problems in chemical design and synthesis.

However, beyond the 'single molecule picture', there are a series of problems where traditional modelling techniques contribute little to chemical understanding.

This has led to the development of techniques for multi-scale modelling: crossing the boundaries from atomistic studies of relatively small systems (~10 nm or smaller, < 1 microsecond), to tackle larger systems where the properties of interest can only be studied at longer distances (~ 100 nm or larger) and longer time-scales (> 1 microsecond).

Modelling on these scales facilitates the study of a series of phenomena:

* Self-assembly processes in micelles
* Vesicles and membranes
* Phase transitions between mesophases
* Self-organisation of supramolecular assemblies
* Structural transitions and dynamical processes in colloidal dispersions

Many of the ideas of multiscale modelling cross traditional boundaries. For example the design of new nanostructured soft materials borrows heavily from biology, from liquid crystals and from polymers, by using molecular interactions to engineer microphase separation and form well-ordered nano-domains.